N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide

C22H24FN3O3S — CID 58694129

IUPACN-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCF)cc3n2CC)cc1
InChIInChI=1S/C22H24FN3O3S/c1-3-13-30(27,28)25-17-7-5-16(6-8-17)22-20(15-24)19-10-9-18(29-12-11-23)14-21(19)26(22)4-2/h5-10,14,25H,3-4,11-13H2,1-2H3
InChIKeyUOTPXBZVKGULBC-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.70
Rot. Bonds9

About N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide

N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide (PubChem CID 58694129) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide
PubChem CID58694129
Molecular FormulaC22H24FN3O3S
Molecular Weight429.52 g/mol
Exact Mass429.15
IUPAC NameN-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCF)cc3n2CC)cc1
InChIInChI=1S/C22H24FN3O3S/c1-3-13-30(27,28)25-17-7-5-16(6-8-17)22-20(15-24)19-10-9-18(29-12-11-23)14-21(19)26(22)4-2/h5-10,14,25H,3-4,11-13H2,1-2H3
InChIKeyUOTPXBZVKGULBC-UHFFFAOYSA-N
XLogP4.70
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide (CID 58694129) is N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(OCCF)cc3n2CC)cc1.
What is the InChIKey of N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide?
The InChIKey is UOTPXBZVKGULBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-3-13-30(27,28)25-17-7-5-16(6-8-17)22-20(15-24)19-10-9-18(29-12-11-23)14-21(19)26(22)4-2/h5-10,14,25H,3-4,11-13H2,1-2H3.
What are the key properties of N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide?
N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide has a molecular weight of 429.52 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 58694129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).